|
Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
Member of
|
4-methylbenzyl Alcohol
4-methylbenzyl Alcohol synonyms
benzenemethanol, 4-methyl-; alpha-Hydroxy-p-xylene; p-Methylbenzylalcohol; Benzyl alcohol, p-methyl-; 4-methylbenzenemethanol; p-Methylbenzylalkohol [German]; p-Methyl benzyl alcohol; Benzenemethanol, 4-methyl-; p-Methylbenzyl alcohol; P-METHYLBENZYL ALCOHOL; p-Tolyl alcohol
Molecular Formula: C8 H10 O
Natural Isotopic Abundance Mass: 122.1644
Mono-Isotopic Molecular Masses:
- C12N14: 122.0731649431
- C13N14: 130.1000036455
- C12N15: 122.0731649431
- C13N15: 130.1000036455
InChI String: InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3
canonical and isomeric SMILES: CC1=CC=C(C=C1)CO
PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
(4-methylphenyl)methanol
PubChem Compound (CID): 11505
KEGG: Compound ID C06757
CAS Registry IDs: 185532-77-8 589-18-4
PDB Chemical Component n/a
Miscellaneous Databases and IDs: Sigma-Aldrich 127809_ALDRICH ChEBI CHEBI:1895 ChemIDplus 000589184 ChemSpider 10609780 EINECS 209-639-1 CCRIS 5112 NMRShiftDB 20035890 DTP/NCI 3992 EPA DSSTox 33905 ZINC ZINC00896402 UM-BBD c0200 NCGC NCGC00091215-01 ChemDB 6321842 Beilstein Handbook Reference 4-06-00-03171 NIST Chemistry WebBook 297622274 MMCD cq_03903 MDL MFCD00004664
Reference data were obtained primarily from the PubChem database.
Three dimensional molecular rendering uses Jmol.
Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773